A 425619 - Moligand™, ≥95% , Channel blocker of TRPV1, CAS No.581809-67-8, Channel blocker of TRPV1

CAS: 581809-67-8 Cat. No.: A288088 Peso molecular: 345.32

GRADE & PURITY Moligand™, ≥95%

Synonyms

1-(4-(trifluoromethyl)benzyl)-3-(isoquinolin-5-yl)urea | 1-isoquinolin-5-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea | 1-isoquinolin-5-yl-3-(4-trifluoromethyl-benzyl)-urea | N-(5-isoquinolinyl)-N'-[4-(trifluoromethyl)benzyl]urea

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

A-425619, a potent and selective TRPV1 receptor antagonist, is effective in alleviating acute and chronic inflammatory pain and postoperative pain.

Specifications

Sinónimos

1-(4-(trifluoromethyl)benzyl)-3-(isoquinolin-5-yl)urea | 1-isoquinolin-5-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea | 1-isoquinolin-5-yl-3-(4-trifluoromethyl-benzyl)-urea | N-(5-isoquinolinyl)-N'-[4-(trifluoromethyl)benzyl]urea

Especificaciones y pureza

Moligand™, ≥95%

Mecanismos bioquímicos y fisiológicos

Potent TRPV1 antagonist (IC50= 3-9 nM). Blocks capsaicin-evoked currents in rat DRG neurons and inhibits TRPV1-activation byanandamide and N-arachidonoyl-dopamine. Reduces pain in inflammatory, postoperative and osteoarthriticin vivopain models.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

CHANNEL BLOCKER

Mecanismo de acción

Channel blocker of TRPV1

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C=CN=C2)C(=C1)NC(=O)NCC3=CC=C(C=C3)C(F)(F)F
• IUPAC Name: 1-isoquinolin-5-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
• InChIKey: SJGVXVZUSQLLJB-UHFFFAOYSA-N
• INCHI: 1S/C18H14F3N3O/c19-18(20,21)14-6-4-12(5-7-14)10-23-17(25)24-16-3-1-2-13-11-22-9-8-15(13)16/h1-9,11H,10H2,(H2,23,24,25)
• Isómeros SMILES: C1=CC2=C(C=CN=C2)C(=C1)NC(=O)NCC3=CC=C(C=C3)C(F)(F)F
• Peso molecular: 345.32
• Reaxy-Rn: 9719763
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9719763&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoquinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolines and derivatives
• Alternative Parents: Trifluoromethylbenzenes Pyridines and derivatives Heteroaromatic compounds Ureas Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - Trifluoromethylbenzene - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Urea - Azacycle - Alkyl halide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

TRPV1 Tclin Transient receptor potential cation channel subfamily V member 1 (11 Activities)

Discover Target: TRPV1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver microsomes (16955 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Plasmodium berghei (192651 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Canis familiaris (36305 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SARS-CoV-2 (38078 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 34.53, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 34.53, Max Conc. mM: 100
• Peso molecular: 345.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 345.109 Da
• Monoisotopic Mass: 345.109 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 449.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1